Information card for entry 7156035

Structure parameters

• Formula: C27 H25 Br N O3.5 S
• Calculated formula: C27 H25 Br N O3.5 S
• SMILES: Brc1c2[C@]3(S[C@H]([C@@H](O)C[C@@H]3c3ccccc3)C(=O)c3ccccc3)C(=O)Nc2ccc1.CCOCC.Brc1c2[C@@]3(S[C@@H]([C@H](O)C[C@H]3c3ccccc3)C(=O)c3ccccc3)C(=O)Nc2ccc1.CCOCC
• Title of publication: Synthesis of spiro-tetrahydrothiopyran-oxindoles by Michael-aldol cascade reactions: discovery of potential P53-MDM2 inhibitors with good antitumor activity.
• Authors of publication: Wang, Shengzheng; Chen, Shuqiang; Guo, Zhongjie; He, Shipeng; Zhang, Fan; Liu, Xueying; Chen, Weiping; Zhang, Shengyong; Sheng, Chunquan
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2018
• Journal volume: 16
• Journal issue: 4
• Pages of publication: 625 - 634
• a: 12.813 ± 0.002 Å
• b: 14.49 ± 0.002 Å
• c: 16.225 ± 0.004 Å
• α: 108.147 ± 0.003°
• β: 98.12 ± 0.004°
• γ: 116.118 ± 0.002°
• Cell volume: 2429.6 ± 0.8 ų
• Cell temperature: 243 ± 2 K
• Ambient diffraction temperature: 243 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1058
• Residual factor for significantly intense reflections: 0.0572
• Weighted residual factors for significantly intense reflections: 0.1385
• Weighted residual factors for all reflections included in the refinement: 0.1788
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No